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H4F

Alexandria ALEX

Alex-ID: agm006196310 · 空间群: P1 (#1)

基础信息

化学式
H4F
Alex-ID
agm006196310
元素数
2
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
75.08
ų
晶胞参数 a
5.3415
Å
晶胞参数 b
6.7751
Å
晶胞参数 c
5.6035
Å
α 角
157.97
°
β 角
84.18
°
γ 角
98.07
°

组成

元素组成(原子分数)
组成信息
化学式
H4F
H
8.00 · 80.0%
F
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0499
eV/atom
形成能
-0.7712
eV/atom
校正后总能量
-36.4706
eV
原始总能量
-36.4706
eV

电子结构

间接带隙
7.6811
eV
直接带隙
8.1890
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_687_spg5

分解产物

H9F HF

计算时间

2023-10-14 05:39:01

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196310).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006196310
data_agm006196310
_cell_length_a     5.34150
_cell_length_b     6.77513
_cell_length_c     5.60351
_cell_angle_alpha  157.97271
_cell_angle_beta   84.17693
_cell_angle_gamma  98.07188
_cell_volume       75.07615
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.05273 0.77128 0.98236 1.00000
  H2 H 0.77557 0.83812 0.80237 1.00000
  H3 H 0.14481 0.64464 0.90665 1.00000
  H4 H 0.32229 0.51204 0.42152 1.00000
  H5 H 0.49993 0.89952 0.39468 1.00000
  H6 H 0.73293 0.06115 0.12644 1.00000
  H7 H 0.91720 0.40841 0.98873 1.00000
  H8 H 0.93325 0.24191 0.90807 1.00000
  F1 F 0.33433 0.14240 0.98439 1.00000
  F2 F 0.51935 0.53793 0.95295 1.00000
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